(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

• ChemBase ID: 128484
• Molecular Formular: C21H39NO6
• Molecular Mass: 401.53746
• Monoisotopic Mass: 401.27773797
• SMILES: O=C(O)[C@@](N)([C@@H](O)[C@H](O)C/C=C/CCCCCCC(=O)CCCCCC)CO
• Canonical SMILES: CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@](C(=O)O)(CO)N)O)O
• InChI: InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
• InChIKey: ZZIKIHCNFWXKDY-GNTQXERDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
• IUPAC Traditional name: myriocin
• Synonyms: Myriocin

Database IDs

• CAS Number: 35891-70-4
• Beilstein Number: 5113331
• PubChem SID: 162222791
• PubChem CID: 6438394
• CHEBI ID: 183131
• CHEMBL: 55076
• Chemspider ID: 4942874
• KEGG ID: C19914
• Wikipedia Title: Myriocin

CALCULATED PROPERTIES

• Acid pKa: 2.0621011
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.4919639
• LogD (pH = 7.4): 0.44911402
• Log P: 0.4920756
• Molar Refractivity: 109.3753 cm^3
• Polarizability: 43.162376 Å^3
• Polar Surface Area: 141.08 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: JX3890000
• UN Number: 2811